PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association.
PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association.
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DOI：
10.1093/bioinformatics/btx305
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发表时间：
2017-09-01
期刊：
影响因子：
--
通讯作者：
Metz TO
中科院分区：
文献类型：
--
作者：
Ma J;Casey CP;Zheng X;Ibrahim YM;Wilkins CS;Renslow RS;Thomas DG;Payne SH;Monroe ME;Smith RD;Teeguarden JG;Baker ES;Metz TO
漂移管离子迁移谱联用质谱（DTIMS-MS）越来越多地应用于高通量组学工作流程中，并且需要新的信息学方法来处理相关数据。为了自动提取DTIMS测量的分子在多个电场下的到达时间，并计算其相关的碰撞截面（CCS），我们创建了PNNL离子迁移率截面提取器（PIXiE）。该算法的主要应用是提取数据，然后用于创建用于高通量组学分析的实验CCS值参考库。我们通过自动提取到达时间和计算一组内源性代谢物和外源物的相关CCSs来证明这种方法的实用性。pixie生成的CCS值与使用市售仪器供应商软件计算的值误差范围内。PIXiE是一个开源工具，可以在Github上免费获得。文档、软件源代码和GUI可以在https://github.com/PNNL-Comp-Mass-Spec/PIXiE上找到，PIXiE使用的后端工作流库的源代码可以在https://github.com/PNNL-Comp-Mass-Spec/IMS-Informed-Library上找到。补充数据可在生物信息学网站获得。
Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of data that can then be used to create a reference library of experimental CCS values for use in high throughput omics analyses. We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software. PIXiE is an open-source tool, freely available on Github. The documentation, source code of the software, and a GUI can be found at https://github.com/PNNL-Comp-Mass-Spec/PIXiE and the source code of the backend workflow library used by PIXiE can be found at https://github.com/PNNL-Comp-Mass-Spec/IMS-Informed-Library. Supplementary data are available at Bioinformatics online.
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影响因子：
5.8
作者：
Polpitiya, Ashoka D.;Qian, Wei-Jun;Smith, Richard D.
通讯作者：
Smith, Richard D.
影响因子：
7.4
作者：
SIEMS, WF;WU, C;MCMINN, DG
通讯作者：
MCMINN, DG
DOI：
10.1016/s0021-9673(01)91860-6
发表时间：
1973-01-01
期刊：
JOURNAL OF CHROMATOGRAPHY
影响因子：
--
作者：
ROBINSON, AB;PARTRIDG.D;PAULING, L
通讯作者：
PAULING, L
影响因子：
1.8
作者：
Nicholson, JK;Lindon, JC;Holmes, E
通讯作者：
Holmes, E
影响因子：
16.6
作者：
Allison TM;Reading E;Liko I;Baldwin AJ;Laganowsky A;Robinson CV
通讯作者：
Robinson CV